carbanide;chlororuthenium(3+);ditert-butyl-[[6-(methylaminomethyl)-2-pyridinyl]methyl]phosphanium;1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-N-methylmethanamine;ethane;methanone

C38H75ClN4OP2Ru+2 — CID 159421006

IUPACcarbanide;chlororuthenium(3+);ditert-butyl-[[6-(methylaminomethyl)-2-pyridinyl]methyl]phosphanium;1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-N-methylmethanamine;ethane;methanone
SMILESCC.CC.CNCc1cccc(CP(C(C)(C)C)C(C)(C)C)n1.CNCc1cccc(C[PH+](C(C)(C)C)C(C)(C)C)n1.Cl[Ru+3].[CH-]=O.[CH3-]
InChIInChI=1S/2C16H29N2P.2C2H6.CHO.CH3.ClH.Ru/c2*1-15(2,3)19(16(4,5)6)12-14-10-8-9-13(18-14)11-17-7;3*1-2;;;/h2*8-10,17H,11-12H2,1-7H3;2*1-2H3;1H;1H3;1H;/q;;;;2*-1;;+4
InChIKeyVWLFMIPZJLBECY-UHFFFAOYSA-N
MW802.52 g/mol
LogP11.41
Rot. Bonds8

About carbanide;chlororuthenium(3+);ditert-butyl-[[6-(methylaminomethyl)-2-pyridinyl]methyl]phosphanium;1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-N-methylmethanamine;ethane;methanone

carbanide;chlororuthenium(3+);ditert-butyl-[[6-(methylaminomethyl)-2-pyridinyl]methyl]phosphanium;1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-N-methylmethanamine;ethane;methanone (PubChem CID 159421006) has the molecular formula C38H75ClN4OP2Ru+2 and a molecular weight of 802.52 g/mol. Its IUPAC name is carbanide;chlororuthenium(3+);ditert-butyl-[[6-(methylaminomethyl)-2-pyridinyl]methyl]phosphanium;1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-N-methylmethanamine;ethane;methanone.

Molecular Properties

Compound Namecarbanide;chlororuthenium(3+);ditert-butyl-[[6-(methylaminomethyl)-2-pyridinyl]methyl]phosphanium;1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-N-methylmethanamine;ethane;methanone
PubChem CID159421006
Molecular FormulaC38H75ClN4OP2Ru+2
Molecular Weight802.52 g/mol
Exact Mass802.41
IUPAC Namecarbanide;chlororuthenium(3+);ditert-butyl-[[6-(methylaminomethyl)-2-pyridinyl]methyl]phosphanium;1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-N-methylmethanamine;ethane;methanone
SMILESCC.CC.CNCc1cccc(CP(C(C)(C)C)C(C)(C)C)n1.CNCc1cccc(C[PH+](C(C)(C)C)C(C)(C)C)n1.Cl[Ru+3].[CH-]=O.[CH3-]
InChIInChI=1S/2C16H29N2P.2C2H6.CHO.CH3.ClH.Ru/c2*1-15(2,3)19(16(4,5)6)12-14-10-8-9-13(18-14)11-17-7;3*1-2;;;/h2*8-10,17H,11-12H2,1-7H3;2*1-2H3;1H;1H3;1H;/q;;;;2*-1;;+4
InChIKeyVWLFMIPZJLBECY-UHFFFAOYSA-N
XLogP11.41
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.52
LogP ≤ 511.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[6-[(benzylamino)methyl]-2-pyridinyl]methyl-ditert-butylphosphanium;chloro(hydrido)ruthenium(2+);methanone
CID 140812818
chloro(hydrido)ruthenium(2+);ditert-butyl-[[6-(diethylaminomethyl)-2-pyridinyl]methyl]phosphanium;methane;methanone
CID 162272580
ditert-butyl-[[6-[di(propan-2-yl)phosphanylmethyl]-2-pyridinyl]methyl]phosphane
CID 102310635
1-[6-[(3-tert-butylpyrrolidin-1-yl)methyl]-2-pyridinyl]-N-methylmethanamine
CID 106907083
1-[6-(fluoromethyl)-2-pyridinyl]-N-methylmethanamine
CID 84763498
ditert-butyl-[(6-phenyl-2-pyridinyl)methyl]phosphane
CID 122232365
2-methyl-N-[2-[6-(methylaminomethyl)-2-pyridinyl]ethyl]propan-2-amine
CID 155164272
ethane;methyl-[6-(methylaminomethyl)-2-pyridinyl]phosphinic acid
CID 166148087
acetonitrile;benzene;ditert-butyl-[[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]methyl]phosphane;iridium;hexafluorophosphate
CID 139111073
ethane;6-(methylaminomethyl)pyridine-2-carboxylic acid
CID 166148097
1-[6-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]-N-methylmethanamine
CID 106908117
1-[6-(azocan-1-ylmethyl)-2-pyridinyl]-N-methylmethanamine
CID 106905663

Frequently Asked Questions

What is the IUPAC name of carbanide;chlororuthenium(3+);ditert-butyl-[[6-(methylaminomethyl)-2-pyridinyl]methyl]phosphanium;1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-N-methylmethanamine;ethane;methanone?
The IUPAC name of carbanide;chlororuthenium(3+);ditert-butyl-[[6-(methylaminomethyl)-2-pyridinyl]methyl]phosphanium;1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-N-methylmethanamine;ethane;methanone (CID 159421006) is carbanide;chlororuthenium(3+);ditert-butyl-[[6-(methylaminomethyl)-2-pyridinyl]methyl]phosphanium;1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-N-methylmethanamine;ethane;methanone.
What is the SMILES notation for carbanide;chlororuthenium(3+);ditert-butyl-[[6-(methylaminomethyl)-2-pyridinyl]methyl]phosphanium;1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-N-methylmethanamine;ethane;methanone?
The canonical SMILES for carbanide;chlororuthenium(3+);ditert-butyl-[[6-(methylaminomethyl)-2-pyridinyl]methyl]phosphanium;1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-N-methylmethanamine;ethane;methanone is CC.CC.CNCc1cccc(CP(C(C)(C)C)C(C)(C)C)n1.CNCc1cccc(C[PH+](C(C)(C)C)C(C)(C)C)n1.Cl[Ru+3].[CH-]=O.[CH3-].
What is the InChIKey of carbanide;chlororuthenium(3+);ditert-butyl-[[6-(methylaminomethyl)-2-pyridinyl]methyl]phosphanium;1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-N-methylmethanamine;ethane;methanone?
The InChIKey is VWLFMIPZJLBECY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H29N2P.2C2H6.CHO.CH3.ClH.Ru/c2*1-15(2,3)19(16(4,5)6)12-14-10-8-9-13(18-14)11-17-7;3*1-2;;;/h2*8-10,17H,11-12H2,1-7H3;2*1-2H3;1H;1H3;1H;/q;;;;2*-1;;+4.
What are the key properties of carbanide;chlororuthenium(3+);ditert-butyl-[[6-(methylaminomethyl)-2-pyridinyl]methyl]phosphanium;1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-N-methylmethanamine;ethane;methanone?
carbanide;chlororuthenium(3+);ditert-butyl-[[6-(methylaminomethyl)-2-pyridinyl]methyl]phosphanium;1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-N-methylmethanamine;ethane;methanone has a molecular weight of 802.52 g/mol, XLogP of 11.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;chlororuthenium(3+);ditert-butyl-[[6-(methylaminomethyl)-2-pyridinyl]methyl]phosphanium;1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-N-methylmethanamine;ethane;methanone is sourced from PubChem (CID 159421006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).